(3aR,6aR)-2-cyclopropanecarbonyl-5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 618180
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(C2)Cc1ncnn1CC)C(=O)O
• Canonical SMILES: CCn1ncnc1CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C16H23N5O3/c1-2-21-13(17-10-18-21)7-19-5-12-6-20(14(22)11-3-4-11)9-16(12,8-19)15(23)24/h10-12H,2-9H2,1H3,(H,23,24)/t12-,16-/m1/s1
• InChIKey: NFOMNHOGMLCBGK-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopropanecarbonyl-5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-cyclopropanecarbonyl-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(cyclopropylcarbonyl)-5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0442564
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3393075
• LogD (pH = 7.4): -3.6065779
• Log P: -3.3382673
• 摩尔折射率: 98.0938 cm^3
• 极化性: 33.10873 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.02
• LOG S: -2.92
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5